Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: O sc Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 [3.601827144622803] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[21.61096287 0. 0. ] [ 0. 21.61096287 0. ] [ 0. 0. 21.61096287]] Unrelaxed Cell Vector: [21.61096286773682, 0.0, 21.61096286773682, 0.0, 0.0, 21.61096286773682] Unrelaxed Cell Energy: -25.765968976523148 Energy of Unrelaxed Cell With Vacancy: -25.765968976523148 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:18 -25.634477* 0.0034 FIRE: 1 14:27:18 -25.634478* 0.0034 FIRE: 2 14:27:18 -25.634479* 0.0034 FIRE: 3 14:27:18 -25.634482* 0.0034 FIRE: 4 14:27:18 -25.634485* 0.0034 FIRE: 5 14:27:18 -25.634489* 0.0034 FIRE: 6 14:27:18 -25.634494* 0.0034 FIRE: 7 14:27:18 -25.634500* 0.0034 FIRE: 8 14:27:18 -25.634508* 0.0034 FIRE: 9 14:27:18 -25.634517* 0.0034 FIRE: 10 14:27:18 -25.634529* 0.0034 FIRE: 11 14:27:18 -25.634543* 0.0034 FIRE: 12 14:27:18 -25.634561* 0.0034 FIRE: 13 14:27:18 -25.634584* 0.0034 FIRE: 14 14:27:18 -25.634611* 0.0033 FIRE: 15 14:27:18 -25.634645* 0.0033 FIRE: 16 14:27:18 -25.634686* 0.0033 FIRE: 17 14:27:18 -25.634735* 0.0033 FIRE: 18 14:27:18 -25.634796* 0.0032 FIRE: 19 14:27:18 -25.634868* 0.0032 FIRE: 20 14:27:18 -25.634955* 0.0032 FIRE: 21 14:27:18 -25.635059* 0.0031 FIRE: 22 14:27:18 -25.635183* 0.0031 FIRE: 23 14:27:18 -25.635330* 0.0030 FIRE: 24 14:27:18 -25.635504* 0.0029 FIRE: 25 14:27:18 -25.635711* 0.0029 FIRE: 26 14:27:18 -25.635958* 0.0028 FIRE: 27 14:27:18 -25.636253* 0.0028 FIRE: 28 14:27:18 -25.636611* 0.0027 FIRE: 29 14:27:18 -25.637049* 0.0027 FIRE: 30 14:27:18 -25.637591* 0.0028 FIRE: 31 14:27:18 -25.638272* 0.0028 FIRE: 32 14:27:18 -25.639063* 0.0030 FIRE: 33 14:27:18 -25.639968* 0.0031 FIRE: 34 14:27:18 -25.641004* 0.0034 FIRE: 35 14:27:19 -25.642191* 0.0036 FIRE: 36 14:27:19 -25.643558* 0.0039 FIRE: 37 14:27:19 -25.645134* 0.0042 FIRE: 38 14:27:19 -25.646953* 0.0045 FIRE: 39 14:27:19 -25.649041* 0.0047 FIRE: 40 14:27:20 -25.651405* 0.0048 FIRE: 41 14:27:20 -25.654010* 0.0046 FIRE: 42 14:27:20 -25.656702* 0.0041 FIRE: 43 14:27:20 -25.659154* 0.0033 FIRE: 44 14:27:20 -25.661129* 0.0035 FIRE: 45 14:27:20 -25.662401* 0.0038 FIRE: 46 14:27:20 -25.662878* 0.0053 FIRE: 47 14:27:20 -25.662956* 0.0051 FIRE: 48 14:27:20 -25.663107* 0.0049 FIRE: 49 14:27:20 -25.663325* 0.0046 FIRE: 50 14:27:21 -25.663598* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.017469 Iterations: 178 Function evaluations: 392 Current VFE: -0.017468818891622107 Energy of Supercell: -25.765968976523148 Unrelaxed Cell Volume: 10093.048295985029 Current Relaxed Cell Volume: 10014.889652465547 Current Relaxation Volume: 78.15864351948221 Current Cell: [[2.15550339e+01 0.00000000e+00 0.00000000e+00] [1.40824598e-04 2.15550356e+01 0.00000000e+00] [1.69770318e-04 6.91779816e-05 2.15550341e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:01 -25.664151* 0.0044 FIRE: 1 14:28:02 -25.664154* 0.0044 FIRE: 2 14:28:02 -25.664159* 0.0044 FIRE: 3 14:28:02 -25.664167* 0.0044 FIRE: 4 14:28:02 -25.664177* 0.0044 FIRE: 5 14:28:02 -25.664190* 0.0044 FIRE: 6 14:28:02 -25.664206* 0.0044 FIRE: 7 14:28:02 -25.664224* 0.0043 FIRE: 8 14:28:02 -25.664248* 0.0043 FIRE: 9 14:28:02 -25.664277* 0.0043 FIRE: 10 14:28:02 -25.664313* 0.0042 FIRE: 11 14:28:02 -25.664358* 0.0041 FIRE: 12 14:28:02 -25.664413* 0.0041 FIRE: 13 14:28:02 -25.664481* 0.0041 FIRE: 14 14:28:03 -25.664563* 0.0041 FIRE: 15 14:28:03 -25.664663* 0.0041 FIRE: 16 14:28:03 -25.664782* 0.0041 FIRE: 17 14:28:03 -25.664924* 0.0041 FIRE: 18 14:28:03 -25.665092* 0.0041 FIRE: 19 14:28:03 -25.665287* 0.0041 FIRE: 20 14:28:03 -25.665514* 0.0041 FIRE: 21 14:28:03 -25.665773* 0.0040 FIRE: 22 14:28:03 -25.666065* 0.0040 FIRE: 23 14:28:03 -25.666392* 0.0040 FIRE: 24 14:28:04 -25.666754* 0.0039 FIRE: 25 14:28:04 -25.667152* 0.0038 FIRE: 26 14:28:04 -25.667589* 0.0038 FIRE: 27 14:28:04 -25.668073* 0.0036 FIRE: 28 14:28:04 -25.668619* 0.0035 FIRE: 29 14:28:04 -25.669251* 0.0033 FIRE: 30 14:28:04 -25.670001* 0.0031 FIRE: 31 14:28:04 -25.670907* 0.0034 FIRE: 32 14:28:04 -25.671906* 0.0034 FIRE: 33 14:28:04 -25.672953* 0.0030 FIRE: 34 14:28:04 -25.673978* 0.0021 FIRE: 35 14:28:04 -25.674883* 0.0017 FIRE: 36 14:28:04 -25.675581* 0.0014 FIRE: 37 14:28:05 -25.676059* 0.0019 FIRE: 38 14:28:05 -25.676385* 0.0025 FIRE: 39 14:28:05 -25.676603* 0.0022 FIRE: 40 14:28:05 -25.676694* 0.0017 FIRE: 41 14:28:05 -25.676707* 0.0017 FIRE: 42 14:28:05 -25.676731* 0.0017 FIRE: 43 14:28:05 -25.676767* 0.0017 FIRE: 44 14:28:05 -25.676813* 0.0016 FIRE: 45 14:28:05 -25.676867* 0.0015 FIRE: 46 14:28:05 -25.676928* 0.0014 FIRE: 47 14:28:05 -25.676995* 0.0013 FIRE: 48 14:28:05 -25.677072* 0.0012 FIRE: 49 14:28:06 -25.677159* 0.0010 FIRE: 50 14:28:06 -25.677253* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.030579 Iterations: 177 Function evaluations: 391 Current VFE: -0.030579028388466156 Energy of Supercell: -25.765968976523148 Unrelaxed Cell Volume: 10093.048295985029 Current Relaxed Cell Volume: 10005.44730049999 Current Relaxation Volume: 87.60099548503786 Current Cell: [[2.15482574e+01 0.00000000e+00 0.00000000e+00] [1.43611186e-04 2.15482591e+01 0.00000000e+00] [1.73748769e-04 7.04467696e-05 2.15482579e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:46 -25.677261* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -1.0895057143964202 Energy of Supercell: -25.765968976523148 Unrelaxed Cell Volume: 10093.048295985029 Current Relaxed Cell Volume: 8394.536540548179 Current Relaxation Volume: 1698.5117554368499 Current Cell: [[22.86604173 0. 0. ] [10.96234146 19.95933154 0. ] [10.98914159 -4.80699196 18.39330363]] System Collapsed. Volume significantly changed.